2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H14N2O4 — CID 53398128

IUPAC2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1(Cc2cccc([N+](=O)[O-])c2)CCCN1
InChIInChI=1S/C12H14N2O4/c15-11(16)12(5-2-6-13-12)8-9-3-1-4-10(7-9)14(17)18/h1,3-4,7,13H,2,5-6,8H2,(H,15,16)
InChIKeyOKQSSUZDNQXGEZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.34
Rot. Bonds4

About 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid

2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 53398128) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID53398128
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1(Cc2cccc([N+](=O)[O-])c2)CCCN1
InChIInChI=1S/C12H14N2O4/c15-11(16)12(5-2-6-13-12)8-9-3-1-4-10(7-9)14(17)18/h1,3-4,7,13H,2,5-6,8H2,(H,15,16)
InChIKeyOKQSSUZDNQXGEZ-UHFFFAOYSA-N
XLogP1.34
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398127
(2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2761877
2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 115103734
2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398141
2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 83079953
(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 7145473
(2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 2761830
3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740778
1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 115910172
(2-benzylpyrrolidin-2-yl)-phenylmethanone
CID 594890
2-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398104
1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65378878

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 53398128) is 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1(Cc2cccc([N+](=O)[O-])c2)CCCN1.
What is the InChIKey of 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OKQSSUZDNQXGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-11(16)12(5-2-6-13-12)8-9-3-1-4-10(7-9)14(17)18/h1,3-4,7,13H,2,5-6,8H2,(H,15,16).
What are the key properties of 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53398128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).